methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate

C19H32O4 — CID 118711420

IUPACmethyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H32O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10+/t15-,17-,19+/m0/s1
InChIKeySVIKESJVLMSASY-ZQUBWLBJSA-N
MW324.46 g/mol
LogP4.75
Rot. Bonds9

About methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate

methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate (PubChem CID 118711420) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate
PubChem CID118711420
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate
SMILESCC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1
InChIInChI=1S/C19H32O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10+/t15-,17-,19+/m0/s1
InChIKeySVIKESJVLMSASY-ZQUBWLBJSA-N
XLogP4.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate (CID 118711420) is methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate is CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)[C@H](CC(=O)OC)OO1.
What is the InChIKey of methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate?
The InChIKey is SVIKESJVLMSASY-ZQUBWLBJSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-10-11-15(7-2)13-19(9-4)14-16(8-3)17(22-23-19)12-18(20)21-5/h10-11,14-15,17H,6-9,12-13H2,1-5H3/b11-10+/t15-,17-,19+/m0/s1.
What are the key properties of methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate?
methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate has a molecular weight of 324.46 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,6R)-4,6-diethyl-6-[(E,2R)-2-ethylhex-3-enyl]-3H-1,2-dioxin-3-yl]acetate is sourced from PubChem (CID 118711420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).